Volume 19 No 9 (2021)
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ADVANCEMENTS IN COARSE-GRAINED MOLECULAR DYNAMICS: STOCHASTIC MODELS AND NON-GAUSSIAN FORCE DISTRIBUTIONS
S. Ammaji, B. Raju, A. Srinivasa Rao, B R Srinivas
Abstract
Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or multi-resolution methodologies address this difficulty by using molecular dynamics (MD) and coarse-grained models in different parts of the cell. Their applicability depends on the accuracy and properties of the coarsegrained model which approximates the detailed MD description. A family of stochastic coarse-grained (SCG) models, written as relatively low-dimensional systems of nonlinear stochastic differential equations, is presented. The nonlinear SCG model incorporates the non-Gaussian force distribution which is observed in MD simulations and which cannot be described by linear models. It is shown that the nonlinearities can be chosen in such a way that they do not complicate parametrization of the SCG description by detailed MD simulations. The solution of the SCG model is found in terms of gamma functions.
Keywords
multiscale modelling • coarse-graining • molecular dynamics • Brownian dynamics
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